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1049026-49-4

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Basic Information
CAS No.: 1049026-49-4
Name: 2-BROMO-5-(METHYLTHIO)PYRAZINE
Article Data: 3
Molecular Structure:
Molecular Structure of 1049026-49-4 (2-BROMO-5-(METHYLTHIO)PYRAZINE)
Formula: C5H5BrN2S
Molecular Weight: 205.0756
Synonyms: 2-BROMO-5-(METHYLTHIO)PYRAZINE;2-BROMO-5-METHYLMERCAPTOPYRAZINE;2-Bromo-5-methylsulfanyl-pyrazine
EINECS: 200-258-5
Density: 1.722 g/cm3
Boiling Point: 270.468 °C at 760 mmHg
Flash Point: 117.375 °C
PSA: 51.08000
LogP: 1.96100
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Specification

The 2-Bromo-5-(methylthio)pyrazine, with the CAS registry number 1049026-49-4, is also known as Pyrazine, 2-bromo-5-(methylthio)-. This chemical's molecular formula is C5H5BrN2S and molecular weight is 205.0756. What's more, its IUPAC name is 2-Bromo-5-methylsulfanylpyrazine.

Physical properties about 2-Bromo-5-(methylthio)pyrazine are: (1)ACD/LogP: 2.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.245; (4)ACD/LogD (pH 7.4): 2.245; (5)ACD/BCF (pH 5.5): 29.942; (6)ACD/BCF (pH 7.4): 29.942; (7)ACD/KOC (pH 5.5): 396.591; (8)ACD/KOC (pH 7.4): 396.591; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 51.08 Å2; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 42.71 cm3; (15)Molar Volume: 119.126 cm3; (16)Polarizability: 16.932×10-24 cm3; (17)Surface Tension: 64.975 dyne/cm; (18)Density: 1.722 g/cm3; (19)Flash Point: 117.375 °C; (20)Enthalpy of Vaporization: 48.817 kJ/mol; (21)Boiling Point: 270.468 °C at 760 mmHg; (22)Vapour Pressure: 0.011 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CSc1cnc(cn1)Br
(2) InChI: InChI=1/C5H5BrN2S/c1-9-5-3-7-4(6)2-8-5/h2-3H,1H3
(3) InChIKey: ADYYWEIFRRHWRJ-UHFFFAOYAK